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Information card for entry 7216249
Preview
| Coordinates | 7216249.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H24 Br N4 O3 P S2 |
|---|---|
| Calculated formula | C19 H24 Br N4 O3 P S2 |
| SMILES | Brc1ccc(c(/C=N/c2cccc(NC(=S)NP(=S)(OC(C)C)OC(C)C)n2)c1)O |
| Title of publication | N-Salicylidene aniline derivatives based on the N′-thiophosphorylated thiourea scaffold |
| Authors of publication | Safin, Damir A.; Babashkina, Maria G.; Robeyns, Koen; Bolte, Michael; Garcia, Yann |
| Journal of publication | CrystEngComm |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 30 |
| Pages of publication | 7053 |
| a | 8.5957 ± 0.0013 Å |
| b | 11.821 ± 0.002 Å |
| c | 12.807 ± 0.002 Å |
| α | 98.558 ± 0.015° |
| β | 108.643 ± 0.015° |
| γ | 97.79 ± 0.015° |
| Cell volume | 1195.8 ± 0.4 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.048 |
| Residual factor for significantly intense reflections | 0.0424 |
| Weighted residual factors for significantly intense reflections | 0.1101 |
| Weighted residual factors for all reflections included in the refinement | 0.1141 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7216249.cif |
| 180493 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/62. |
7216249.cif |
| 121586 | 2014-08-08 | cif/ Updating files of 7216246, 7216247, 7216248, 7216249, 7216250, 7216251 Original log message: Adding full bibliography for 7216246--7216251.cif. |
7216249.cif |
| 115052 | 2014-06-02 | cif/ Adding structures of 7216246, 7216247, 7216248, 7216249, 7216250, 7216251 via cif-deposit CGI script. |
7216249.cif |
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Users of the data should acknowledge the original authors of the
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